3-benzoylpyridine

• ChemBase ID: 70976
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: C(=O)(c1cnccc1)c1ccccc1
• Canonical SMILES: O=C(c1cccnc1)c1ccccc1
• InChI: InChI=1S/C12H9NO/c14-12(10-5-2-1-3-6-10)11-7-4-8-13-9-11/h1-9H
• InChIKey: RYMBAPVTUHZCNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoylpyridine
• IUPAC Traditional name: phenyl-B-pyridyl ketone
• Synonyms: Phenyl(pyridin-3-yl)methanone; 3-Benzoylpyridine 97%; 3-BENZOYLPYRIDINE; Phenyl 3-pyridyl ketone; 3-Benzoylpyridine; 3-苯甲酰吡啶; 3-苯甲酰基吡啶

Database IDs

• CAS Number: 5424-19-1
• EC Number: 226-561-3
• MDL Number: MFCD00006394
• Beilstein Number: 120234
• PubChem SID: 24891593; 162036684
• PubChem CID: 21540

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2083511
• LogD (pH = 7.4): 2.2148428
• Log P: 2.2149265
• Molar Refractivity: 54.4766 cm^3
• Polarizability: 21.095764 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 40°C; 36-40 °C(lit.); 36-40°C
• Boiling Point: 307 °C(lit.); 307°C
• Flash Point: 150 °C; 150°C(302°F); 302 °F
• Hydrophobicity(logP): 2.079

Safety Information

• Storage Warning: IRRITANT
• RTECS: OB6401000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-37; 26-37/39; S:20-25-26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C12H9NO

DETAILS

MP Biomedicals - 05209633

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B14205

Packaging
1, 5 g in glass bottle